GENERAL INFO

Title: 000082409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 12 S 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3091.84740737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2751 12.3694 4.5646 15.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8225 -247.8931 -268.6095 43.9370 28.6311 21.7451

JOB |

Energies

Energy Value Units
SCF Done: -3091.84733347 Eh
Zero-point correction 0.406330 Eh
Thermal correction to Energy 0.444358 Eh
Thermal correction to Enthalpy 0.445302 Eh
Thermal correction to Gibbs Free Energy 0.335751 Eh
Sum of electronic and zero-point Energies -3091.441003 Eh
Sum of electronic and thermal Energies -3091.402976 Eh
Sum of electronic and thermal Enthalpies -3091.402032 Eh
Sum of electronic and thermal Free Energies -3091.511582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8621 11.5968 3.2600 15.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3377 -223.5133 -277.8847 36.4377 17.1835 17.2226

Report data Creative Commons License
This HTML file Creative Commons License